1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid

C16H21N3O2 — CID 83947755

IUPAC1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
SMILESCn1cc(CCN2CCNCC2)c2cccc(C(=O)O)c21
InChIInChI=1S/C16H21N3O2/c1-18-11-12(5-8-19-9-6-17-7-10-19)13-3-2-4-14(15(13)18)16(20)21/h2-4,11,17H,5-10H2,1H3,(H,20,21)
InChIKeyUSDKXHXDORCWIA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.32
Rot. Bonds4

About 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid

1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid (PubChem CID 83947755) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
PubChem CID83947755
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
SMILESCn1cc(CCN2CCNCC2)c2cccc(C(=O)O)c21
InChIInChI=1S/C16H21N3O2/c1-18-11-12(5-8-19-9-6-17-7-10-19)13-3-2-4-14(15(13)18)16(20)21/h2-4,11,17H,5-10H2,1H3,(H,20,21)
InChIKeyUSDKXHXDORCWIA-UHFFFAOYSA-N
XLogP1.32
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83947991
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
CID 83947745
1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83948015
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
3-chloro-1-methyl-7-(2-piperazin-1-ylethyl)indole
CID 117445345
7-fluoro-1-methyl-3-(3-piperazin-1-ylpropyl)indole
CID 95432844
3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid
CID 83947830
1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947850
1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947841
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010
1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid
CID 117182128
7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
The IUPAC name of 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid (CID 83947755) is 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid is Cn1cc(CCN2CCNCC2)c2cccc(C(=O)O)c21.
What is the InChIKey of 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
The InChIKey is USDKXHXDORCWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-11-12(5-8-19-9-6-17-7-10-19)13-3-2-4-14(15(13)18)16(20)21/h2-4,11,17H,5-10H2,1H3,(H,20,21).
What are the key properties of 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid is sourced from PubChem (CID 83947755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).